3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide

C13H17N5O3 — CID 2856926

IUPAC3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2
InChIInChI=1S/C13H17N5O3/c14-10(19)12-2-8-1-9(3-12)5-13(4-8,6-12)17-7-15-11(16-17)18(20)21/h7-9H,1-6H2,(H2,14,19)
InChIKeyMEJZBOUNGMDLMC-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.97
Rot. Bonds3

About 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide

3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 2856926) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID2856926
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2
InChIInChI=1S/C13H17N5O3/c14-10(19)12-2-8-1-9(3-12)5-13(4-8,6-12)17-7-15-11(16-17)18(20)21/h7-9H,1-6H2,(H2,14,19)
InChIKeyMEJZBOUNGMDLMC-UHFFFAOYSA-N
XLogP0.97
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 2856926) is 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2.
What is the InChIKey of 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is MEJZBOUNGMDLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c14-10(19)12-2-8-1-9(3-12)5-13(4-8,6-12)17-7-15-11(16-17)18(20)21/h7-9H,1-6H2,(H2,14,19).
What are the key properties of 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 291.31 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 2856926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).